CID 325438

57254-29-2

Structural Information

Molecular Formula
C12H9ClN4O3
SMILES
CN1C(=O)CN2C(=NNC(=O)C2=O)C3=C1C=CC(=C3)Cl
InChI
InChI=1S/C12H9ClN4O3/c1-16-8-3-2-6(13)4-7(8)10-14-15-11(19)12(20)17(10)5-9(16)18/h2-4H,5H2,1H3,(H,15,19)
InChIKey
UYSOPGXHWIHVAU-UHFFFAOYSA-N
Compound name
11-chloro-8-methyl-2,6-dihydro-[1,2,4]triazino[4,3-d][1,4]benzodiazepine-3,4,7-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.03632 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.04360 160.8
[M+Na]+ 315.02554 174.8
[M-H]- 291.02904 162.3
[M+NH4]+ 310.07014 173.5
[M+K]+ 330.99948 172.8
[M+H-H2O]+ 275.03358 151.6
[M+HCOO]- 337.03452 172.2
[M+CH3COO]- 351.05017 172.1
[M+Na-2H]- 313.01099 167.1
[M]+ 292.03577 161.5
[M]- 292.03687 161.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.